(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 739578
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1nc(cc(n1)C)C)C2)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C20H23FN4O2/c1-13-10-14(2)23-19(22-13)24-11-17-18(12-24)27-20(26)25(17)9-3-4-15-5-7-16(21)8-6-15/h5-8,10,17-18H,3-4,9,11-12H2,1-2H3/t17-,18+/m0/s1
• InChIKey: QAUHRIWLKPNXJE-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(4,6-dimethyl-2-pyrimidinyl)-3-[3-(4-fluorophenyl)propyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.23509
• LogD (pH = 7.4): 3.3395123
• Log P: 3.3410249
• Molar Refractivity: 99.7812 cm^3
• Polarizability: 37.67423 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.34
• LOG S: -4.75
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5